2015/16 Undergraduate Module Catalogue

CHEM3100 Chemistry at the Molecular Level

10 creditsClass Size: 110

Module manager: Dr S Auer
Email: s.auer@leeds.ac.uk

Taught: Semester 1 (Sep to Jan) View Timetable

Year running 2015/16

Pre-requisite qualifications

Level 2 in a Chemistry programme or equivalent

This module is not approved as a discovery module

Objectives

On completion of this module, students should be able to:
- describe the distribution of population amongst energy levels and calculate partition functions for translational, rotational and vibrational motion;
- apply statistical mechanics to the calculation of thermodynamic properties of gases, liquids and solids (heat capacitites, equilibrium constants);
- describe theoretical approaches to reaction kinetics, understand the links between thermodynamics and kinetics, and calculate rate coefficients using transition state theory (TST) and describe other applications an extensions of TST (Kramers' and Marcus theory);
- describe the link between thermal and microscopic rate coefficients, the partitioning of reaction enthalpy into the products of exotheric reactions (and how this is measured), and features of the potential energy surface that control energy disposal (reaction dynamics);
- describe the kinetics of surface reactions and the applications of heterogeneous catalysis in the chemical industry;
- describe other applications of kinetics.

Syllabus

Statistical Mechanics
Lecture 1: Classical thermodynamics
Lecture 2: The statistical approach
Lecture 3: Thermodynamic properties and the system partition function
Lecture 4: The molecular partition function
Lecture 5: Contributions to the partition function
Lecture 6: Internal energy and heat capacity
Lecture 7: Entropy
Lecture 8: Chemical equilibrium
Lecture 9: Einstein model for solids
Lecture 10: Perspective

Reaction Kinetics
Lecture 1: Potential energy surfaces and evidence for the transition state
Lecture 2: Transition state theory and formulation using statistical mechanics
Lecture 3: Calculation of rate coefficients using TST and Kramers and Marcus
Lecture 4: TST for surface reactions
Lecture 5: State-selective kinetics, energy disposal and its measurement, chemical lasers
Lecture 6: Examples of energy disposal, reaction trajectories containing early and late barriers
Lecture 7: Interpretation of energy disposal, worked examples. Reaction dynamics
Lecture 8: Application of Kinetics. Kinetic isotope effect, heterogeneous catalysis in industry, kinetics on surfaces of aerosols in the atmosphere, surface reactions on interstellar dust, revision.

Teaching methods

Delivery type	Number	Length hours	Student hours
Example Class	11	1.00	11.00
Lecture	22	1.00	22.00
Tutorial	2	1.00	2.00
Private study hours			65.00
Total Contact hours			35.00
Total hours (100hr per 10 credits)			100.00

Private study

33 hours- reading for lectures
12 hours - preparation for tutorials
20 hours - preparation for examination.

Opportunities for Formative Feedback

Progress monitored through attendance and completion of work for tutorials and examples classes.

Methods of assessment

Coursework

Assessment type	Notes	% of formal assessment
In-course Assessment	Assessed tutorial work and assignments	20.00
Total percentage (Assessment Coursework)		20.00

Normally resits will be assessed by the same methodology as the first attempt, unless otherwise stated

Exams

Exam type	Exam duration	% of formal assessment
Standard exam (closed essays, MCQs etc)	2 hr 00 mins	80.00
Total percentage (Assessment Exams)		80.00

Normally resits will be assessed by the same methodology as the first attempt, unless otherwise stated

Reading list

The reading list is available from the Library website

Last updated: 16/06/2016

Disclaimer

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